Subject: HEME parameters

From: "Bienstock.Rachelle" <[email-masked]>
Date: Tue, 16 May 2000 09:38:49 -0400

Hi,

Does anyone know if there are readily available force field parameters for
hemes?  I searched the ccl archives and saw reference to AMBER parameters
that were ftp-able from David Case at Scripps, however, when I went to the
ftp site and looked in the pub directory, the AMBER heme parameters were no
longer there.  In the 970 MSI distribution, there is a cvff_heme.frc file in
the irix6m3/bioxym_lib directory, however, I have been cautioned by Jodi
Shaulsky,  Senior Scientist Scientific Support MSI, not to use these
parameters as they are not "validated" and there are missing "parameters".

Any recommendations appreciated and will be summarized for the list.
Thanks, Rachelle

Dr. Rachelle J. Bienstock
Molecular Modeling and Structural Biochemistry
NIH
NIEHS / ITSS
P.O. Box 12233 MD F0-01
Research Triangle Park, NC 27709
Telephone: (919) 541-3397
E-mail: [email-masked]
Office: Room F091